======================================================================================================= Solid and Liquid in Ultra Small Coexistence with Hovering Interfaces (SLUSCHI) Developed and maintained by Qi-Jun Hong, with early research support from Axel van de Walle (2014-2020) ======================================================================================================= Generating solid with radius = 11 *** Generate a supercell from the current unitcell *** The supercell is: 4.5592847873059998 4.5592847873059998 -9.1185695746119997 -9.1185695746119997 -4.5592847873059998 -4.5592847873059998 -9.1185695746119997 9.1185695746119997 0.0000000000000000 |a|,|b|,|c|,theta(bc),theta(ac),theta(ab): 11.168 11.168 12.896 73.221 90.000 99.594 In UNIT-cell, number of atoms: 4 12 16 total: 32 Inverse Matrix is: 2.7416580852335892E-002 -5.4833161704671785E-002 -4.1124871278503838E-002 2.7416580852335892E-002 -5.4833161704671785E-002 6.8541452130839731E-002 -8.2249742557007677E-002 -5.4833161704671785E-002 1.3708290426167946E-002 In SUPER-cell, number of atoms: 16 48 64 total: 128 POSCAR_STRCT atoms = 128 Accepted radius = 11 with 128 atoms ==================================================================================================== === SLUSCHI fit-first-1-guard1; source: /data/qhong7/qhong7/sluschi_lammps/src/ === /data/qhong7/qhong7/sluschi_auto/006906e7-8b16-4b39-b14e-c52a1621eed3/Zr4Nb12C16/Dir_lammps ['Zr', 'Nb', 'C'] elements: ['Zr', 'Nb', 'C'] counts: [16, 48, 64] solid atom IDs: 1:128 liquid atom IDs: 129:256 Original Tm = 1000.0 New temp = 500 New temp_end = 2000 500, 2000, 1 Adaptive temp step = 500 500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 500/1, step_param=1000 Pressure trial 1: scale=1.0 Pressure = -10398.3509 Pressure trial 2: scale=0.995 Pressure = 21050.5845 Pressure trial 3: scale=0.9974999999999999 Pressure = 5184.805034 Pressure trial 4: scale=0.9999999999999999 Pressure = -10398.34091 Pressure trial 5: scale=0.9987499999999999 Pressure = -2616.612757 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1000/1, step_param=1000 Pressure trial 1: scale=0.9987499999999999 Pressure = 19849.83674 Pressure trial 2: scale=1.0087499999999998 Pressure = -44882.2573 Pressure trial 3: scale=1.00375 Pressure = -12935.33955 Pressure trial 4: scale=0.9987499999999999 Pressure = 19849.88415 Pressure trial 5: scale=1.00125 Pressure = 3234.145571 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 1500/1, step_param=1000 Pressure trial 1: scale=1.00125 Pressure = 41359.1725 Pressure trial 2: scale=1.01125 Pressure = -30831.1485 Pressure trial 3: scale=1.00625 Pressure = 810.404271 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2000/1, step_param=1000 Pressure trial 1: scale=1.00625 Pressure = 121303.3767 Pressure trial 2: scale=1.01625 Pressure = 53620.5146 Pressure trial 3: scale=1.02625 Pressure = 7033.57476 Pressure trial 4: scale=1.0362500000000001 Pressure = -32500.01198 Pressure trial 5: scale=1.0312500000000002 Pressure = -16890.100932 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 500, 500, 1 Adaptive temp step = 100 500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1000, 1000, 1 Adaptive temp step = 100 1000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 1500, 1500, 1 Adaptive temp step = 100 1500 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 2000, 2000, 1 Adaptive temp step = 100 2000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 4 trajectories Wrote phase_pred.csv: {'solid': 4} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2044.9288524999999 6607.6876113400458 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 2800.0 K 2800, 2800, 1 Adaptive temp step = 100 2800 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 2800/1, step_param=1000 Pressure trial 1: scale=1.0312500000000002 Pressure = 24487.7902 Pressure trial 2: scale=1.0412500000000002 Pressure = 8923.40915 Pressure trial 3: scale=1.0512500000000002 Pressure = -28026.40993 Pressure trial 4: scale=1.0462500000000003 Pressure = -17529.41271 Pressure trial 5: scale=1.0412500000000005 Pressure = 13366.86155 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 2800 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 5 trajectories Wrote phase_pred.csv: {'solid': 5} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 2859.9890240000004 9741.3814387545190 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 3600.0 K 3600, 3600, 1 Adaptive temp step = 100 3600 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/1, step_param=1000 Pressure trial 1: scale=1.0412500000000005 Pressure = 32390.4654 Pressure trial 2: scale=1.0512500000000005 Pressure = -1430.444 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3600 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 6 trajectories Wrote phase_pred.csv: {'solid': 6} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3687.3237335999997 12765.385044917995 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 === Find next job to run === next job: 1 MD duplicate(s) at 4400.0 K 4400, 4400, 1 Adaptive temp step = 100 4400 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4400/1, step_param=1000 Pressure trial 1: scale=1.0512500000000005 Pressure = 13088.93895 Pressure trial 2: scale=1.0612500000000005 Pressure = -3162.316528 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4400 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Initial scan stopped at 4400 K: confirmed liquid. Fitting before further MD. Wrote summary.csv and summary.out for 7 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 1} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories FIT NOW: reporting the partial batch before further MD. === running MPFit === Melting temperature and std error: 3690.3093469999999 17730.274194114187 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 4000.0000000000000 K 4000, 4000, 1 Adaptive temp step = 100 4000 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/1, step_param=1000 Pressure trial 1: scale=1.0612500000000005 Pressure = -9710.38397 Pressure trial 2: scale=1.0562500000000006 Pressure = 4183.58075 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 8 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 2} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3712.0509952000002 17776.097299386722 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 0 1 4000 0 1 1 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3600.0000000000000 K next job: 4 MD duplicate(s) at 4000.0000000000000 K 3600, 3600, 4 Adaptive temp step = 100 3600 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/2, step_param=1100 Pressure trial 1: scale=1.0512500000000005 Pressure = 1223.91155 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/3, step_param=1200 Pressure trial 1: scale=1.0512500000000005 Pressure = -430.5864 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3600/4, step_param=1300 Pressure trial 1: scale=1.0512500000000005 Pressure = 1366.209239 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 3600 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 4000, 4000, 4 Adaptive temp step = 100 4000 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/2, step_param=1100 Pressure trial 1: scale=1.0562500000000006 Pressure = -2020.37413 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/3, step_param=1200 Pressure trial 1: scale=1.0562500000000006 Pressure = -2642.049099 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 4000/4, step_param=1300 Pressure trial 1: scale=1.0562500000000006 Pressure = 2995.080719 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: liquid 4000 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 14 trajectories Wrote phase_pred.csv: {'solid': 6, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3236.5557028068865 404.70397373021785 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 1 MD duplicate(s) at 3200.0000000000000 K next job: 1 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 1 Adaptive temp step = 100 3200 K: 0/1 usable completed; 0 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/1, step_param=1000 Pressure trial 1: scale=1.0412500000000005 Pressure = 18478.8378 Pressure trial 2: scale=1.0512500000000005 Pressure = -16893.33567 Pressure trial 3: scale=1.0462500000000006 Pressure = 2451.35418 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts 3200, 3200, 1 Adaptive temp step = 100 3200 K: 1/1 usable completed; 1 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 15 trajectories Wrote phase_pred.csv: {'solid': 7, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3391.2764541233869 273.79144425673280 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 1 0 1 3600 1 3 4 4000 0 4 4 4400 0 1 1 === Find next job to run === next job: 4 MD duplicate(s) at 3200.0000000000000 K next job: 4 MD duplicate(s) at 3200.0000000000000 K 3200, 3200, 4 Adaptive temp step = 100 3200 K: 1/4 usable completed; 1 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/2, step_param=1100 Pressure trial 1: scale=1.0462500000000006 Pressure = 3867.9679 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 2/4 usable completed; 2 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/3, step_param=1200 Pressure trial 1: scale=1.0462500000000006 Pressure = -2905.651874 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 3/4 usable completed; 3 genuinely resolved; no replacement attempts Starting NEW trajectory 3200/4, step_param=1300 Pressure trial 1: scale=1.0462500000000006 Pressure = -1181.05625 Production: at most 8 blocks of 10000 steps, including the first Completed! Phase: solid 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts 3200, 3200, 4 Adaptive temp step = 100 3200 K: 4/4 usable completed; 4 genuinely resolved; no replacement attempts Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories === running MPFit === Melting temperature and std error: 3518.1476771174102 107.20025821272080 500 1 0 1 1000 1 0 1 1500 1 0 1 2000 1 0 1 2800 1 0 1 3200 4 0 4 3600 1 3 4 4000 0 4 4 4400 0 1 1 current fit 1 3518.1476771174102 107.20025821272080 possibilities: current fit 0 3518.1476771174102 107.20025821272080 possibilities: MP accuracy achieved. Stopping code... summary.out ====================================================================================================================================================== folder poteng [eV/atom] kineng [eV/atom] temp [K] volume [Ang^3/atom] press [bar] energy_slope energy_dir diffusion [cm^2/s] spg phase left_phase right_phase left_D [cm^2/s] right_D [cm^2/s] phase_reason last_md_step phase_check 1000/1 -9.912237 0.128106 994.956123 12.084951 1294.429838 -0.00000016 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 1500/1 -9.844581 0.192545 1495.435280 12.217604 4427.941976 -0.00000060 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 4.80757631e-09 Both original halves agree 11100 RESOLVED 2000/1 -9.746829 0.260863 2026.036465 12.301324 32682.136300 -0.00003034 down 4.37578255e-08 P1 (1) solid solid solid 1.50465974e-08 4.77905122e-08 Both original halves agree 11100 RESOLVED 2800/1 -9.515954 0.367729 2856.031430 13.193952 -24486.996005 -0.00004389 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3200/1 -9.450779 0.418262 3248.506730 13.241037 -10961.527805 -0.00003789 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED 3200/2 -9.459262 0.418100 3247.243305 13.254202 -18549.478800 -0.00004063 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11200 RESOLVED 3200/3 -9.413451 0.415060 3223.634710 13.419764 -29173.945570 -0.00004131 down 1.69706364e-07 P1 (1) solid solid solid 1.03967507e-07 4.32063484e-08 Both original halves agree 11300 RESOLVED 3200/4 -9.320408 0.412814 3206.193715 13.480209 5.134549 -0.00001460 down 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11400 RESOLVED 3600/1 -9.356480 0.473777 3679.672135 13.504195 -11716.921949 -0.00001859 down 0.00000000e+00 P1 (1) solid solid solid 2.76183727e-07 0.00000000e+00 Both original halves agree 21100 RESOLVED 3600/2 -8.770264 0.460771 3578.661065 14.925580 1310.434489 0.00001157 up 6.43425218e-05 P1 (1) liquid liquid liquid 7.38503903e-05 5.48346533e-05 Both original halves agree 31200 RESOLVED 3600/3 -8.749511 0.457342 3552.027505 15.155067 -12460.726199 0.00001517 up 8.95682458e-05 P1 (1) liquid liquid liquid 5.76597804e-05 7.50019645e-05 Both original halves agree 31300 RESOLVED 3600/4 -8.730216 0.463069 3596.509320 15.135657 1906.969465 0.00000823 up 7.20282697e-05 P1 (1) liquid liquid liquid 6.97062337e-05 7.43503057e-05 Both original halves agree 51400 RESOLVED 4000/1 -8.686212 0.517076 4015.957800 14.999325 12980.136875 0.00003395 up 9.46846893e-05 P1 (1) liquid liquid liquid 8.54239158e-05 1.03945463e-04 Both original halves agree 11100 RESOLVED 4000/2 -8.720061 0.507379 3940.649990 14.715119 23943.004565 0.00005115 up 5.64223711e-05 P1 (1) liquid liquid liquid 6.17594948e-05 5.10852473e-05 Both original halves agree 11200 RESOLVED 4000/3 -8.686314 0.515469 4003.482225 15.079721 10813.443509 0.00001978 up 6.54702551e-05 P1 (1) liquid liquid liquid 6.43785268e-05 6.65619833e-05 Both original halves agree 11300 RESOLVED 4000/4 -8.690419 0.509491 3957.047385 15.024778 13771.828835 0.00003016 up 7.37189720e-05 P1 (1) liquid liquid liquid 5.58129371e-05 9.16250069e-05 Both original halves agree 11400 RESOLVED 4400/1 -8.599115 0.571910 4441.842610 15.399481 9387.673206 0.00001323 up 1.29740075e-04 P1 (1) liquid liquid liquid 1.36258538e-04 1.16244077e-04 Both original halves agree 11100 RESOLVED 500/1 -9.978924 0.064632 501.974735 11.940397 814.364443 0.00000010 up 0.00000000e+00 P1 (1) solid solid solid 0.00000000e+00 0.00000000e+00 Both original halves agree 11100 RESOLVED ====================================================================================================================================================== Wrote summary.csv and summary.out for 18 trajectories Wrote phase_pred.csv: {'solid': 10, 'liquid': 8} Wrote jobs_results.out (weighted counts); 0 unresolved trajectories Wrote /data/qhong7/qhong7/sluschi_auto/006906e7-8b16-4b39-b14e-c52a1621eed3/Zr4Nb12C16/Dir_lammps/cost_table.out Collected 59 log files ==================================== Computational cost summary: Number of trajectories (temp/id) = 18 Total log files (incl. subruns) = 59 Total wall time = 2:40:50 Total seconds = 9650 Total GPU hours = 2.68 ==================================== === DFT corrections begin === === PBE correction === PBE_METHOD = PBE N rows with PBE energy = 8 MT_LMP = 3518.1476771174102 STD_LMP = 107.2002582127208 SOLID (PBE present only): lammps_poteng_eV_per_atom = -9.41361078 PBE_energy_eV_per_atom = -9.57323722 N_solid_PBE = 5 SEM_lammps_solid_PBE = 3.81746553e-02 eV/atom SEM_PBE_solid = 3.64619419e-02 eV/atom LIQUID (PBE present only): lammps_poteng_eV_per_atom = -8.73953190 PBE_energy_eV_per_atom = -8.93052137 N_liquid_PBE = 3 SEM_lammps_liquid_PBE = 1.16788859e-02 eV/atom SEM_PBE_liquid = 9.01408163e-03 eV/atom DH_LMP_raw_PBE = 0.67407888 eV/atom DH_LMP_PBE = 0.67407888 eV/atom DH_PBE = 0.64271585 eV/atom STD_DH_LMP_PBE = 3.99211809e-02 eV/atom STD_DH_PBE = 3.75596442e-02 eV/atom COV_DH_PBE_LMP = 1.49436026e-03 (eV/atom)^2 Cp_solid_PBE = 1.45740479e-04 eV/atom/K Cp_liquid_PBE = 1.45740479e-04 eV/atom/K Cp_avg_PBE = 0.00000000e+00 eV/atom/K DeltaT_PBE = 320.00 K DH_raw_PBE = 0.64271585 eV/atom MT_PBE = 3354.45799817 K STD_PBE = 103.52502257 K === R2SCAN correction === N rows with R2SCAN energy = 8 MT_LMP = 3518.1476771174102 STD_LMP = 107.2002582127208 SOLID (R2SCAN present only): lammps_poteng_eV_per_atom = -9.41361078 R2SCAN_energy_eV_per_atom = -17.28215641 N_solid_R2SCAN = 5 SEM_lammps_solid_R2SCAN = 3.81746553e-02 eV/atom SEM_R2SCAN_solid = 3.89002695e-02 eV/atom LIQUID (R2SCAN present only): lammps_poteng_eV_per_atom = -8.73953190 R2SCAN_energy_eV_per_atom = -16.59265182 N_liquid_R2SCAN = 3 SEM_lammps_liquid_R2SCAN = 1.16788859e-02 eV/atom SEM_R2SCAN_liquid = 1.06478748e-02 eV/atom DH_LMP_raw_R2SCAN = 0.67407888 eV/atom DH_LMP_R2SCAN = 0.67407888 eV/atom DH_R2SCAN = 0.68950460 eV/atom STD_DH_LMP_R2SCAN = 3.99211809e-02 eV/atom STD_DH_R2SCAN = 4.03312311e-02 eV/atom COV_DH_R2SCAN_LMP = 1.60408045e-03 (eV/atom)^2 Cp_solid_R2SCAN = 1.45740479e-04 eV/atom/K Cp_liquid_R2SCAN = 1.45740479e-04 eV/atom/K Cp_avg_R2SCAN = 0.00000000e+00 eV/atom/K DeltaT_R2SCAN = 320.00 K DH_raw_R2SCAN = 0.68950460 eV/atom MT_R2SCAN = 3598.65746438 K STD_R2SCAN = 111.19614228 K === DFT corrections end ===